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Showing structure for CHEM008309: Fluacrypyrim
9954185 -OEChem-10091909283D 51 52 0 0 0 0 0 0 0999 V2000 4.2774 3.0823 -0.3461 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 1.7303 0.6226 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 1.4815 -1.4876 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 0.8876 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -2.6056 0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 -1.8226 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 2.3502 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -1.5495 -2.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 -0.8760 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -0.4635 0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 0.5497 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 0.7141 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 -0.1026 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 0.9985 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -3.4853 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 1.3271 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 0.2514 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 1.6115 2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 1.7758 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 0.4511 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 -3.7553 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -4.7659 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -1.2588 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 1.3708 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 0.8511 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -1.1271 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 1.0624 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 1.7682 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 -3.1667 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 2.7155 -2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -0.6014 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -0.8826 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 0.8804 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -3.0438 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 1.4625 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 1.9615 3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 2.2530 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -4.1751 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -4.4665 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -2.8524 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 -4.5428 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -5.4678 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -5.2575 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 2.4285 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 0.7615 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 -3.1742 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -3.7576 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -3.6041 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 3.7071 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 2.7747 -3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 2.0161 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 26 2 0 0 0 0 9 20 2 0 0 0 0 9 23 1 0 0 0 0 10 23 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9954185 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 51 39 24 31 7 18 20 53 22 42 9 26 47 38 56 32 54 13 16 45 19 48 35 10 40 23 46 55 36 33 37 15 11 49 12 14 8 28 34 21 43 30 52 50 29 41 44 6 5 27 17 4 1 3 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.34 10 -0.62 11 -0.14 12 0.03 13 0.42 14 -0.15 15 0.28 16 -0.15 17 -0.01 18 -0.15 19 -0.15 2 -0.34 20 0.39 23 0.7 24 -0.15 25 0.17 26 0.71 27 -0.07 28 1.16 29 0.28 3 -0.34 30 0.28 33 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 44 0.15 45 0.15 5 -0.36 6 -0.43 7 -0.36 8 -0.57 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 7 acceptor 1 8 acceptor 3 15 21 22 hydrophobe 3 9 10 23 cation 6 11 12 14 16 18 19 rings 6 9 10 20 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0097E38900000002 > <PUBCHEM_MMFF94_ENERGY> 85.2026 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17533811374986931612 10764073 3 17109336896802197913 107951 10 16916801656016636757 12106331 60 17035001110372049722 12160290 23 17831851718483334674 12553582 1 17763742092332833770 12788726 201 17704066326932371703 13631057 29 18129092506293280475 13726171 33 16988575639909194736 1813 80 17624427372250356654 19319366 153 18272100374079016024 20511986 3 17917139499293272112 23557571 272 16733846184791557193 469060 322 18115301310397111013 497634 4 18341612663450459117 50150288 127 17631753620263849779 621550 34 18041009396709068696 6287921 2 18114466665075779540 633830 44 18272384091688414120 > <PUBCHEM_SHAPE_MULTIPOLES> 556.26 10.52 4.6 2.37 5.17 5.54 0.37 -3.98 -0.94 4.19 0.87 -3.39 -0.86 -2.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1171.244 > <PUBCHEM_SHAPE_VOLUME> 314.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008309: Fluacrypyrim
